N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide

C29H37N3O6S — CID 164621180

IUPACN-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H37N3O6S/c1-20(2)18-32(39(37,38)24-12-10-23(30)11-13-24)19-28(35)25(16-21-6-4-3-5-7-21)31-29(36)15-9-22-8-14-26(33)27(34)17-22/h3-8,10-14,17,20,25,28,33-35H,9,15-16,18-19,30H2,1-2H3,(H,31,36)/t25-,28+/m0/s1
InChIKeyRHAFUMWCUXEZLV-LBNVMWSVSA-N
MW555.70 g/mol
LogP3.05
Rot. Bonds13

About N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide

N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide (PubChem CID 164621180) has the molecular formula C29H37N3O6S and a molecular weight of 555.70 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide
PubChem CID164621180
Molecular FormulaC29H37N3O6S
Molecular Weight555.70 g/mol
Exact Mass555.24
IUPAC NameN-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C29H37N3O6S/c1-20(2)18-32(39(37,38)24-12-10-23(30)11-13-24)19-28(35)25(16-21-6-4-3-5-7-21)31-29(36)15-9-22-8-14-26(33)27(34)17-22/h3-8,10-14,17,20,25,28,33-35H,9,15-16,18-19,30H2,1-2H3,(H,31,36)/t25-,28+/m0/s1
InChIKeyRHAFUMWCUXEZLV-LBNVMWSVSA-N
XLogP3.05
TPSA153.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.70
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide?
The IUPAC name of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide (CID 164621180) is N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide.
What is the SMILES notation for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide?
The canonical SMILES for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide is CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(O)c1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide?
The InChIKey is RHAFUMWCUXEZLV-LBNVMWSVSA-N. The full InChI is InChI=1S/C29H37N3O6S/c1-20(2)18-32(39(37,38)24-12-10-23(30)11-13-24)19-28(35)25(16-21-6-4-3-5-7-21)31-29(36)15-9-22-8-14-26(33)27(34)17-22/h3-8,10-14,17,20,25,28,33-35H,9,15-16,18-19,30H2,1-2H3,(H,31,36)/t25-,28+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide?
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide has a molecular weight of 555.70 g/mol, XLogP of 3.05, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(3,4-dihydroxyphenyl)propanamide is sourced from PubChem (CID 164621180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).